Basic information about inhibitors

IPAD-DB ID	S00154
Name	3, 3‑Dimethyl‑11‑(3‑((1‑(4‑methylbenzyl)‑1H‑1, 2, 3‑triazol‑4‑yl)methoxy)phenyl)‑2, 3, 4, 5, 10, 11‑hexahydro‑1H‑dibenzo[b, e][1, 4]diazepin‑1‑one
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 2 H 3 3 N 5 O 2
Molecular Weight	519.6g/mol
IUPAC Name	9, 9-dimethyl-6-[3-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]-6, 8, 10, 11-tetrahydro-5H-benzo[b][1, 4]benzodiazepin-7-one
InChI	InChI=1S/C32H33N5O2/c1-21-11-13-22(14-12-21)18-37-19-24(35-36-37)20-39-25-8-6-7-23(15-25)31-30-28(16-32(2, 3)17-29(30)38)33-26-9-4-5-10-27(26)34-31/h4-15, 19, 31, 33-34H, 16-18, 20H2, 1-3H3
InChIKey	MQOTULFNTUSACN-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)CN2C=C(N=N2)COC3=CC=CC(=C3)C4C5=C(CC(CC5=O)(C)C)NC6=CC=CC=C6N4
PubChem CID	145706842
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.2±0.002 μM(BCHE)
Inhibition	12.9%(AChE), 49.6±2.5%(Aβ1-42 self-aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit AChE, BChE and Aβ1-42 self-aggregation
Research Models	Molecular modelling, Docking study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	519.64
Hac(Computed by SwissADME)	39
Volume(Computed by ADMETlab 2.0)	548.98
Density(Computed by ADMETlab 2.0)	0.946
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	15
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	35
Flexibility(Computed by ADMETlab 2.0)	0.171
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-5.519
LogD(Computed by ADMETlab 2.0)	3.992

ADMET properties

logP(Computed by ADMETlab 2.0)	5.27
TPSA(Computed by SwissADME)	81.07
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.58

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55